4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide

C14H19ClN2S — CID 114546702

IUPAC4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
SMILESCC1(C)CCC(Nc2cc(Cl)ccc2C(N)=S)C1
InChIInChI=1S/C14H19ClN2S/c1-14(2)6-5-10(8-14)17-12-7-9(15)3-4-11(12)13(16)18/h3-4,7,10,17H,5-6,8H2,1-2H3,(H2,16,18)
InChIKeyZHQGFIDSKQVUGX-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.96
Rot. Bonds3

About 4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide

4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide (PubChem CID 114546702) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
PubChem CID114546702
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
SMILESCC1(C)CCC(Nc2cc(Cl)ccc2C(N)=S)C1
InChIInChI=1S/C14H19ClN2S/c1-14(2)6-5-10(8-14)17-12-7-9(15)3-4-11(12)13(16)18/h3-4,7,10,17H,5-6,8H2,1-2H3,(H2,16,18)
InChIKeyZHQGFIDSKQVUGX-UHFFFAOYSA-N
XLogP3.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide (CID 114546702) is 4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide is CC1(C)CCC(Nc2cc(Cl)ccc2C(N)=S)C1.
What is the InChIKey of 4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide?
The InChIKey is ZHQGFIDSKQVUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-14(2)6-5-10(8-14)17-12-7-9(15)3-4-11(12)13(16)18/h3-4,7,10,17H,5-6,8H2,1-2H3,(H2,16,18).
What are the key properties of 4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide?
4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide has a molecular weight of 282.84 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114546702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).